Neopentyl glycol diacetate

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  • Identifiers

    CAS number
    13431-57-7

    Molecular formula
    C9H16O4

    SMILES
    CC(=O)OCC(C)(C)COC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 90.33%
    Ethereal 56.57%
    Sweet 56.38%
    Apple 42.21%
    Fresh 41.31%
    Banana 37.18%
    Rummy 35.45%
    Tropical 30.65%
    Sharp 30.44%
    Pungent 29.19%

     

    Flavor
    Fruity 80.38%
    Sweet 74.07%
    Bitter 61.32%
    Banana 48.18%
    Apple 41.99%
    Green 38.16%
    Tropical 36.8%
    Fruit 36.47%
    Ethereal 32.68%
    Pineapple 30.71%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.08 (weak base)

    Molecular weight
    188.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    213°C

    Flash point

    • 105.09 ˚C est.

  • Synonyms

    • Neopentyl glycol diacetate
    • 13431-57-7
    • (3-acetyloxy-2,2-dimethylpropyl) acetate
    • 1,3-Propanediol, 2,2-dimethyl-, diacetate
    • UNII-78L90CO7ZF
    • 1,3-Propanediol,2,2-dimethyl-, 1,3-diacetate
    • 78L90CO7ZF
    • NSC-69071
    • 1,3-Propanediol, 2,2-dimethyl-, 1,3-diacetate
    • 2,2-dimethylpropane-1,3-diyl diacetate
    • 3-(Acetyloxy)-2,2-dimethylpropyl acetate
    • AI3-05750
    • DTXSID50158641
    • NSC 69071
    • 2,2-Dimethyl-1,3-propanediol diacetate
    • (3-ACETYLOXY-2,2-DIMETHYL-PROPYL) ACETATE
    • 2,3-propanediol diacetate
    • 1, 2,2-dimethyl-, diacetate
    • DTXCID5081132
    • SCHEMBL14627793
    • NSC69071
    • 3-(Acetyloxy)-2,2-dimethylpropyl acetate #
    • Q27266674
    • Velberry

  • Applications

    Neopentyl glycol diacetate is used as a plasticizer and processing solvent in coatings, inks, and adhesives; as a processing aid and solvent for polymers and resins such as cellulose esters and polyurethanes; in fragrance and cosmetic applications it can serve as a solvent or carrier for fragrance ingredients and as a lightweight fixative; in household and cleaning formulations it functions as a mild solvent and thinning agent; and as an intermediate in chemical synthesis to prepare other ester derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 168.98
    methanol 290.29
    isopropanol 207.66
    water 18.81
    ethyl acetate 166.64
    n-propanol 132.9
    acetone 320.91
    n-butanol 116.13
    acetonitrile 148.89
    DMF 713.37
    toluene 47.72
    isobutanol 126.95
    1,4-dioxane 206.84
    methyl acetate 247.88
    THF 350.73
    2-butanone 243.64
    n-pentanol 99.53
    sec-butanol 159.84
    n-hexane 16.67
    ethylene glycol 95.45
    NMP 500.56
    cyclohexane 8.8
    DMSO 393.03
    n-butyl acetate 118.64
    n-octanol 104.68
    chloroform 477.35
    n-propyl acetate 122.83
    acetic acid 235.46
    dichloromethane 319.82
    cyclohexanone 256.57
    propylene glycol 162.81
    isopropyl acetate 131.82
    DMAc 802.14
    2-ethoxyethanol 198.25
    isopentanol 127.16
    n-heptane 9.87
    ethyl formate 190.47
    1,2-dichloroethane 184.39
    n-hexanol 115.43
    2-methoxyethanol 345.55
    isobutyl acetate 102.57
    tetrachloromethane 64.69
    n-pentyl acetate 94.97
    transcutol 297.32
    n-heptanol 72.73
    ethylbenzene 52.43
    MIBK 142.22
    2-propoxyethanol 227.5
    tert-butanol 332.0
    MTBE 214.66
    2-butoxyethanol 146.8
    propionic acid 189.79
    o-xylene 58.36
    formic acid 165.92
    diethyl ether 92.31
    m-xylene 57.69
    p-xylene 80.69
    chlorobenzene 83.77
    dimethyl carbonate 109.17
    n-octane 8.84
    formamide 153.13
    cyclopentanone 329.95
    2-pentanone 167.92
    anisole 134.29
    cyclopentyl methyl ether 142.7
    gamma-butyrolactone 387.0
    1-methoxy-2-propanol 329.51
    pyridine 138.59
    3-pentanone 130.88
    furfural 375.14
    n-dodecane 10.19
    diethylene glycol 210.1
    diisopropyl ether 45.09
    tert-amyl alcohol 255.2
    acetylacetone 245.75
    n-hexadecane 10.89
    acetophenone 164.69
    methyl propionate 177.14
    isopentyl acetate 136.66
    trichloroethylene 416.34
    n-nonanol 89.28
    cyclohexanol 117.49
    benzyl alcohol 122.43
    2-ethylhexanol 75.61
    isooctanol 66.0
    dipropyl ether 60.0
    1,2-dichlorobenzene 104.44
    ethyl lactate 121.3
    propylene carbonate 272.92
    n-methylformamide 290.45
    2-pentanol 102.94
    n-pentane 11.49
    1-propoxy-2-propanol 171.05
    1-methoxy-2-propyl acetate 175.01
    2-(2-methoxypropoxy) propanol 182.07
    mesitylene 42.45
    ε-caprolactone 247.95
    p-cymene 42.61
    epichlorohydrin 338.62
    1,1,1-trichloroethane 238.17
    2-aminoethanol 138.47
    morpholine-4-carbaldehyde 468.53
    sulfolane 454.12
    2,2,4-trimethylpentane 13.83
    2-methyltetrahydrofuran 225.47
    n-hexyl acetate 154.76
    isooctane 11.17
    2-(2-butoxyethoxy)ethanol 180.94
    sec-butyl acetate 98.96
    tert-butyl acetate 174.84
    decalin 14.15
    glycerin 228.37
    diglyme 316.89
    acrylic acid 182.51
    isopropyl myristate 66.51
    n-butyric acid 202.48
    acetyl acetate 135.97
    di(2-ethylhexyl) phthalate 77.64
    ethyl propionate 120.5
    nitromethane 426.9
    1,2-diethoxyethane 106.65
    benzonitrile 132.93
    trioctyl phosphate 60.45
    1-bromopropane 103.62
    gamma-valerolactone 464.39
    n-decanol 68.46
    triethyl phosphate 72.86
    4-methyl-2-pentanol 87.55
    propionitrile 132.46
    vinylene carbonate 250.34
    1,1,2-trichlorotrifluoroethane 405.91
    DMS 152.5
    cumene 49.78
    2-octanol 69.38
    2-hexanone 143.94
    octyl acetate 84.92
    limonene 51.82
    1,2-dimethoxyethane 364.97
    ethyl orthosilicate 69.25
    tributyl phosphate 75.22
    diacetone alcohol 254.72
    N,N-dimethylaniline 126.72
    acrylonitrile 172.14
    aniline 85.6
    1,3-propanediol 170.61
    bromobenzene 76.62
    dibromomethane 197.61
    1,1,2,2-tetrachloroethane 407.5
    2-methyl-cyclohexyl acetate 107.68
    tetrabutyl urea 103.59
    diisobutyl methanol 56.51
    2-phenylethanol 112.75
    styrene 53.4
    dioctyl adipate 94.95
    dimethyl sulfate 237.2
    ethyl butyrate 94.54
    methyl lactate 170.22
    butyl lactate 112.5
    diethyl carbonate 78.74
    propanediol butyl ether 186.66
    triethyl orthoformate 80.29
    p-tert-butyltoluene 45.96
    methyl 4-tert-butylbenzoate 168.1
    morpholine 244.96
    tert-butylamine 173.13
    n-dodecanol 52.55
    dimethoxymethane 285.29
    ethylene carbonate 187.07
    cyrene 208.6
    2-ethoxyethyl acetate 120.92
    2-ethylhexyl acetate 101.66
    1,2,4-trichlorobenzene 142.69
    4-methylpyridine 194.91
    dibutyl ether 78.2
    2,6-dimethyl-4-heptanol 56.51
    DEF 231.9
    dimethyl isosorbide 281.97
    tetrachloroethylene 217.1
    eugenol 165.37
    triacetin 184.47
    span 80 149.49
    1,4-butanediol 90.98
    1,1-dichloroethane 234.23
    2-methyl-1-pentanol 101.45
    methyl formate 267.2
    2-methyl-1-butanol 113.5
    n-decane 16.42
    butyronitrile 133.79
    3,7-dimethyl-1-octanol 101.11
    1-chlorooctane 59.18
    1-chlorotetradecane 26.11
    n-nonane 15.82
    undecane 12.59
    tert-butylcyclohexane 19.53
    cyclooctane 5.27
    cyclopentanol 150.2
    tetrahydropyran 146.39
    tert-amyl methyl ether 162.89
    2,5,8-trioxanonane 233.07
    1-hexene 50.03
    2-isopropoxyethanol 162.94
    2,2,2-trifluoroethanol 165.27
    methyl butyrate 174.77

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction